From 5cf7ad442fddef4de15df18aa4cc806ac01d7a3c Mon Sep 17 00:00:00 2001 From: Jonathan Yates Date: Thu, 20 Dec 2018 23:58:03 +0000 Subject: [PATCH 1/3] Fix bounds error and wann_phases issue - both in gamma point routines --- src/disentangle.F90 | 3 ++- src/wannierise.F90 | 29 ++++++++++++++++++++--------- 2 files changed, 22 insertions(+), 10 deletions(-) diff --git a/src/disentangle.F90 b/src/disentangle.F90 index 4835d0852..dc48f6b08 100644 --- a/src/disentangle.F90 +++ b/src/disentangle.F90 @@ -533,7 +533,8 @@ subroutine internal_find_u_gamma() u_opt_r(:, :) = real(u_matrix_opt(1:ndimwin(1), 1:num_wann, 1), dp) - a_matrix_r(:, :) = real(a_matrix(:, :, 1), kind=dp) + write (77, *) size(a_matrix_r, 1), size(a_matrix, 1) + a_matrix_r(:, :) = real(a_matrix(1:ndimwin(1), 1:num_wann, 1), kind=dp) call dgemm('T', 'N', num_wann, num_wann, ndimwin(1), 1.0_dp, & u_opt_r, ndimwin(1), a_matrix_r, ndimwin(1), & diff --git a/src/wannierise.F90 b/src/wannierise.F90 index 49b783538..bfd0ed990 100644 --- a/src/wannierise.F90 +++ b/src/wannierise.F90 @@ -1480,7 +1480,7 @@ subroutine wann_phases(csheet, sheet, rguide, irguide, m_w) !=================================================================== use w90_constants, only: eps6 use w90_parameters, only: num_wann, nntot, neigh, & - nnh, bk, bka, num_kpts, timing_level + nnh, bk, bka, num_kpts, timing_level, m_matrix, gamma_only use w90_io, only: io_stopwatch use w90_utility, only: utility_inv3 @@ -1517,14 +1517,25 @@ subroutine wann_phases(csheet, sheet, rguide, irguide, m_w) if (.not. present(m_w)) then ! get average phase for each unique bk direction - do na = 1, nnh - csum(na) = cmplx_0 - do nkp_loc = 1, counts(my_node_id) - nkp = nkp_loc + displs(my_node_id) - nn = neigh(nkp, na) - csum(na) = csum(na) + m_matrix_loc(loop_wann, loop_wann, nn, nkp_loc) + if (gamma_only) then + do na = 1, nnh + csum(na) = cmplx_0 + do nkp_loc = 1, counts(my_node_id) + nkp = nkp_loc + displs(my_node_id) + nn = neigh(nkp, na) + csum(na) = csum(na) + m_matrix(loop_wann, loop_wann, nn, nkp_loc) + enddo enddo - enddo + else + do na = 1, nnh + csum(na) = cmplx_0 + do nkp_loc = 1, counts(my_node_id) + nkp = nkp_loc + displs(my_node_id) + nn = neigh(nkp, na) + csum(na) = csum(na) + m_matrix_loc(loop_wann, loop_wann, nn, nkp_loc) + enddo + enddo + endif else @@ -2773,7 +2784,7 @@ subroutine wann_main_gamma ! Set up the MPI arrays for a serial run. allocate (counts(0:0), displs(0:0), stat=ierr) if (ierr /= 0) call io_error('Error in allocating counts and displs in wann_main_gamma') - counts(0) = 0; displs(0) = 0 + counts(0) = 1; displs(0) = 0 ! store original U before rotating !~ ! phase factor ph_g is applied to u_matrix From 384c8c7550c955faeaf54e6c7e22926f40028b51 Mon Sep 17 00:00:00 2001 From: Jonathan Yates Date: Fri, 21 Dec 2018 00:16:45 +0000 Subject: [PATCH 2/3] Add Na chain gamma test --- test-suite/tests/jobconfig | 8 + .../tests/testw90_na_chain_gamma/Na_chain.amn | 302 ++ .../tests/testw90_na_chain_gamma/Na_chain.eig | 30 + .../tests/testw90_na_chain_gamma/Na_chain.mmn | 4507 +++++++++++++++++ .../tests/testw90_na_chain_gamma/Na_chain.win | 52 + .../benchmark.out.default.inp=Na_chain.win | 1334 +++++ .../tests/testw90_na_chain_gamma/fort.77 | 1 + 7 files changed, 6234 insertions(+) create mode 100644 test-suite/tests/testw90_na_chain_gamma/Na_chain.amn create mode 100644 test-suite/tests/testw90_na_chain_gamma/Na_chain.eig create mode 100644 test-suite/tests/testw90_na_chain_gamma/Na_chain.mmn create mode 100644 test-suite/tests/testw90_na_chain_gamma/Na_chain.win create mode 100644 test-suite/tests/testw90_na_chain_gamma/benchmark.out.default.inp=Na_chain.win create mode 100644 test-suite/tests/testw90_na_chain_gamma/fort.77 diff --git a/test-suite/tests/jobconfig b/test-suite/tests/jobconfig index ca83f1bff..6f4cb4bd5 100644 --- a/test-suite/tests/jobconfig +++ b/test-suite/tests/jobconfig @@ -48,6 +48,14 @@ output = silane.wout # This is a gamma-only test, can only run in serial max_nprocs = 0 +# Silane, valence states, Gamma only +[testw90_na_chain_gamma/] +program = WANNIER90_WOUT_OK +inputs_args = ('Na_chain.win', '') +output = Na_chain.wout +# This is a gamma-only test, can only run in serial +max_nprocs = 0 + # Silicon, valence states [testw90_example11_1/] program = WANNIER90_WOUT_OK diff --git 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0.003291385873 -0.002009579013 + 0.004129722839 0.007084819543 diff --git a/test-suite/tests/testw90_na_chain_gamma/Na_chain.win b/test-suite/tests/testw90_na_chain_gamma/Na_chain.win new file mode 100644 index 000000000..df05d3f6a --- /dev/null +++ b/test-suite/tests/testw90_na_chain_gamma/Na_chain.win @@ -0,0 +1,52 @@ +iprint = 4 +num_bands = 30 +num_wann = 10 +conv_tol = 1.0d-14 +conv_window = 10 + +dis_win_max = -0.14 +dis_froz_max = -2.150 +dis_conv_tol = 1.0d-12 +dis_conv_window = 10 +dis_mix_ratio = 0.5 + +guiding_centres = .true. +num_print_cycles = 1 +gamma_only = .true. +translate_home_cell=.true. + +begin unit_cell_cart +ang + 30.0 0.00 0.00 + 0.00 10.00 0.00 + 0.00 0.00 10.00 +end unit_cell_cart + +begin atoms_frac + Na 0.0 0.5 0.5 + Na 0.1 0.5 0.5 + Na 0.2 0.5 0.5 + Na 0.3 0.5 0.5 + Na 0.4 0.5 0.5 + Na 0.5 0.5 0.5 + Na 0.6 0.5 0.5 + Na 0.7 0.5 0.5 + Na 0.8 0.5 0.5 + Na 0.9 0.5 0.5 +end atoms_frac + +begin projections +Na:s +end projections + +mp_grid : 1 1 1 + +begin kpoints + 0.00000000 0.00000000 0.00000000 +end kpoints + +begin kpoint_path +G 0.00000 0.00000 0.0000 X 0.500000 0.00000 0.0000 +!G 0.000000 0.00000 0.0000 Y 0.000000 0.50000 0.0000 +!G 0.00000 0.00000 0.0000 Z 0.000000 0.00000 0.50000 +end kpoint_path diff --git a/test-suite/tests/testw90_na_chain_gamma/benchmark.out.default.inp=Na_chain.win b/test-suite/tests/testw90_na_chain_gamma/benchmark.out.default.inp=Na_chain.win new file mode 100644 index 000000000..494fdd92a --- /dev/null +++ b/test-suite/tests/testw90_na_chain_gamma/benchmark.out.default.inp=Na_chain.win @@ -0,0 +1,1334 @@ + + +---------------------------------------------------+ + | | + | WANNIER90 | + | | + +---------------------------------------------------+ + | | + | Welcome to the Maximally-Localized | + | Generalized Wannier Functions code | + | http://www.wannier.org | + | | + | Wannier90 v2.x Authors: | + | Arash A. Mostofi (Imperial College London) | + | Giovanni Pizzi (EPFL) | + | Ivo Souza (Universidad del Pais Vasco) | + | Jonathan R. Yates (University of Oxford) | + | | + | Wannier90 Contributors: | + | Young-Su Lee (KIST, S. Korea) | + | Matthew Shelley (Imperial College London) | + | Nicolas Poilvert (Penn State University) | + | Raffaello Bianco (Paris 6 and CNRS) | + | Gabriele Sclauzero (ETH Zurich) | + | David Strubbe (MIT, USA) | + | Rei Sakuma (Lund University, Sweden) | + | Yusuke Nomura (U. Tokyo, Japan) | + | Takashi Koretsune (Riken, Japan) | + | Yoshiro Nohara (ASMS Co. Ltd., Japan) | + | Ryotaro Arita (Riken, Japan) | + | Lorenzo Paulatto (UPMC Paris) | + | Florian Thole (ETH Zurich) | + | Pablo Garcia Fernandez (Unican, Spain) | + | Dominik Gresch (ETH Zurich) | + | Samuel Ponce (University of Oxford) | + | Marco Gibertini (EPFL) | + | Christian Stieger (ETHZ, CH) | + | Stepan Tsirkin (Universidad del Pais Vasco) | + | | + | Wannier77 Authors: | + | Nicola Marzari (EPFL) | + | Ivo Souza (Universidad del Pais Vasco) | + | David Vanderbilt (Rutgers University) | + | | + | Please cite | + | | + | [ref] "An updated version of Wannier90: | + | A Tool for Obtaining Maximally Localised | + | Wannier Functions", A. A. Mostofi, | + | J. R. Yates, G. Pizzi, Y. S. Lee, | + | I. Souza, D. Vanderbilt and N. Marzari, | + | Comput. Phys. Commun. 185, 2309 (2014) | + | http://dx.doi.org/10.1016/j.cpc.2014.05.003| + | | + | in any publications arising from the use of | + | this code. For the method please cite | + | | + | [ref] "Maximally Localized Generalised Wannier | + | Functions for Composite Energy Bands" | + | N. Marzari and D. Vanderbilt | + | Phys. Rev. B 56 12847 (1997) | + | | + | [ref] "Maximally Localized Wannier Functions | + | for Entangled Energy Bands" | + | I. Souza, N. Marzari and D. Vanderbilt | + | Phys. Rev. B 65 035109 (2001) | + | | + | | + | Copyright (c) 1996-2017 | + | Arash A. Mostofi, Jonathan R. Yates, | + | Young-Su Lee, Giovanni Pizzi, Ivo Souza, | + | David Vanderbilt and Nicola Marzari | + | | + | Release: 2.1.0+git 13th January 2017 | + | | + | This program is free software; you can | + | redistribute it and/or modify it under the terms | + | of the GNU General Public License as published by | + | the Free Software Foundation; either version 2 of | + | the License, or (at your option) any later version| + | | + | This program is distributed in the hope that it | + | will be useful, but WITHOUT ANY WARRANTY; without | + | even the implied warranty of MERCHANTABILITY or | + | FITNESS FOR A PARTICULAR PURPOSE. See the GNU | + | General Public License for more details. | + | | + | You should have received a copy of the GNU General| + | Public License along with this program; if not, | + | write to the Free Software Foundation, Inc., | + | 675 Mass Ave, Cambridge, MA 02139, USA. | + | | + +---------------------------------------------------+ + | Execution started on 20Dec2018 at 23:40:54 | + +---------------------------------------------------+ + + ****************************************************************************** + * -> Using CODATA 2006 constant values * + * (http://physics.nist.gov/cuu/Constants/index.html) * + * -> Using Bohr value from CODATA * + ****************************************************************************** + + + Running in serial (with parallel executable) + + ------ + SYSTEM + ------ + + Lattice Vectors (Ang) + a_1 30.000000 0.000000 0.000000 + a_2 0.000000 10.000000 0.000000 + a_3 0.000000 0.000000 10.000000 + + Unit Cell Volume: 3000.00000 (Ang^3) + + Reciprocal-Space Vectors (Ang^-1) + b_1 0.209440 0.000000 0.000000 + b_2 0.000000 0.628319 0.000000 + b_3 0.000000 0.000000 0.628319 + + *----------------------------------------------------------------------------* + | Site Fractional Coordinate Cartesian Coordinate (Ang) | + +----------------------------------------------------------------------------+ + | Na 1 0.00000 0.50000 0.50000 | 0.00000 5.00000 5.00000 | + | Na 2 0.10000 0.50000 0.50000 | 3.00000 5.00000 5.00000 | + | Na 3 0.20000 0.50000 0.50000 | 6.00000 5.00000 5.00000 | + | Na 4 0.30000 0.50000 0.50000 | 9.00000 5.00000 5.00000 | + | Na 5 0.40000 0.50000 0.50000 | 12.00000 5.00000 5.00000 | + | Na 6 0.50000 0.50000 0.50000 | 15.00000 5.00000 5.00000 | + | Na 7 0.60000 0.50000 0.50000 | 18.00000 5.00000 5.00000 | + | Na 8 0.70000 0.50000 0.50000 | 21.00000 5.00000 5.00000 | + | Na 9 0.80000 0.50000 0.50000 | 24.00000 5.00000 5.00000 | + | Na 10 0.90000 0.50000 0.50000 | 27.00000 5.00000 5.00000 | + *----------------------------------------------------------------------------* + ----------- + PROJECTIONS + ----------- + + +----------------------------------------------------------------------------+ + | Frac. Coord. l mr r z-axis x-axis Z/a | + +----------------------------------------------------------------------------+ + | 0.00 0.50 0.50 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | + | 0.10 0.50 0.50 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | + | 0.20 0.50 0.50 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | + | 0.30 0.50 0.50 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | + | 0.40 0.50 0.50 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | + | 0.50 0.50 0.50 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | + | 0.60 0.50 0.50 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | + | 0.70 0.50 0.50 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | + | 0.80 0.50 0.50 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | + | 0.90 0.50 0.50 0 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 | + +----------------------------------------------------------------------------+ + + ------------ + K-POINT GRID + ------------ + + Grid size = 1 x 1 x 1 Total points = 1 + + *----------------------------------------------------------------------------* + | k-point Fractional Coordinate Cartesian Coordinate (Ang^-1) | + +----------------------------------------------------------------------------+ + | 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | + *----------------------------------------------------------------------------* + + + *---------------------------------- MAIN ------------------------------------* + | Number of Wannier Functions : 10 | + | Number of Objective Wannier Functions : 10 | + | Number of input Bloch states : 30 | + | Output verbosity (1=low, 5=high) : 4 | + | Timing Level (1=low, 5=high) : 1 | + | Optimisation (0=memory, 3=speed) : 3 | + | Length Unit : Ang | + | Post-processing setup (write *.nnkp) : F | + | Using Gamma-only branch of algorithms : T | + | CP code post-processing : F | + | Wavefunction (UNK) file-type : unformatted | + | Wavefunction spin channel : up | + *----------------------------------------------------------------------------* + *------------------------------- WANNIERISE ---------------------------------* + | Total number of iterations : 100 | + | Number of CG steps before reset : 5 | + | Trial step length for line search : 2.000 | + | Convergence tolerence : 0.100E-13 | + | Convergence window : 10 | + | Iterations between writing output : 1 | + | Iterations between backing up to disk : 100 | + | Write r^2_nm to file : F | + | Write xyz WF centres to file : F | + | Write on-site energies <0n|H|0n> to file : F | + | Use guiding centre to control phases : T | + | Use phases for initial projections : F | + | Iterations before starting guiding centres: 0 | + | Iterations between using guiding centres : 1 | + | Perform selective localization : F | + | Use constrains in selective localization : F | + | Value of the Lagrange multiplier : 0.100E+01 | + *----------------------------------------------------------------------------* + *------------------------------- DISENTANGLE --------------------------------* + | Using band disentanglement : T | + | Total number of iterations : 200 | + | Mixing ratio : 0.500 | + | Convergence tolerence : 1.000E-12 | + | Convergence window : 10 | + *----------------------------------------------------------------------------* + *-------------------------------- PLOTTING ----------------------------------* + | Plotting Wannier functions : F | + | Size of supercell for plotting : 2x 2x 2 | + | Translating WFs to home cell : T | + | Plotting mode (molecule or crystal) : crystal | + | Plotting format : xcrysden | + | Plot radius : 3.500 | + | Plot scale : 1.000 | + *----------------------------------------------------------------------------* + | Plotting Fermi surface : F | + | Number of plotting points (along b_1) : 50 | + | Plotting format : xcrysden | + *----------------------------------------------------------------------------* + | Plotting interpolated bandstructure : F | + | Number of K-path sections : 1 | + | Divisions along first K-path section : 100 | + | Output format : gnuplot | + | Output mode : s-k | + *----------------------------------------------------------------------------* + | K-space path sections: | + | From: G 0.000 0.000 0.000 To: X 0.500 0.000 0.000 | + *----------------------------------------------------------------------------* + | Plotting Hamiltonian in WF basis : F | + *----------------------------------------------------------------------------* + | Writing data for Van der Waals post-proc : F | + *----------------------------------------------------------------------------* + *------------------------------- TRANSPORT ----------------------------------* + | Transport mode : bulk | + | Hamiltonian from external files : F | + | System extended in : none | + | Centre of the unit cell to which WF are translated (fract. coords): | + | 0.000000, 0.000000, 0.000000 | + | Fermi energy (eV) : 0.000 | + *----------------------------------------------------------------------------* + Time to read parameters 0.007 (sec) + + *---------------------------------- K-MESH ----------------------------------* + +----------------------------------------------------------------------------+ + | Distance to Nearest-Neighbour Shells | + | ------------------------------------ | + | Shell Distance (Ang^-1) Multiplicity | + | ----- ----------------- ------------ | + | 1 0.209440 2 | + | 2 0.418879 2 | + | 3 0.628319 6 | + | 4 0.662306 8 | + | 5 0.755145 8 | + | 6 0.837758 2 | + | 7 0.888577 12 | + | 8 0.912926 8 | + | 9 0.982358 8 | + | 10 1.047198 10 | + | 11 1.088280 8 | + | 12 1.221232 16 | + | 13 1.256637 4 | + | 14 1.273971 8 | + | 15 1.324612 8 | + | 16 1.373387 8 | + | 17 1.404963 16 | + | 18 1.420488 16 | + | 19 1.466077 16 | + | 20 1.510290 8 | + | 21 1.539060 16 | + | 22 1.635775 24 | + | 23 1.752297 16 | + | 24 1.777153 4 | + | 25 1.789452 8 | + | 26 1.825851 8 | + | 27 1.884956 12 | + | 28 1.896555 8 | + | 29 1.930937 8 | + | 30 1.964717 8 | + | 31 1.986918 16 | + | 32 1.997926 16 | + | 33 2.030591 16 | + | 34 2.062740 16 | + | 35 2.083897 16 | + | 36 2.156312 24 | + +----------------------------------------------------------------------------+ + | | + | Complete list of b-vectors and their lengths | + | | + +----------------------------------------------------------------------------+ + | b-vector 1 : ( 0.209440 0.000000 0.000000 ) 0.209440 | + | b-vector 2 : ( -0.209440 0.000000 0.000000 ) 0.209440 | + | b-vector 3 : ( 0.418879 0.000000 0.000000 ) 0.418879 | + | b-vector 4 : ( -0.418879 0.000000 0.000000 ) 0.418879 | + | b-vector 5 : ( 0.628319 0.000000 0.000000 ) 0.628319 | + | b-vector 6 : ( 0.000000 0.628319 0.000000 ) 0.628319 | + | b-vector 7 : ( 0.000000 0.000000 0.628319 ) 0.628319 | + | b-vector 8 : ( 0.000000 0.000000 -0.628319 ) 0.628319 | + | b-vector 9 : ( 0.000000 -0.628319 0.000000 ) 0.628319 | + | b-vector 10 : ( -0.628319 0.000000 0.000000 ) 0.628319 | + | b-vector 11 : ( 0.209440 0.628319 0.000000 ) 0.662306 | + | b-vector 12 : ( 0.209440 0.000000 0.628319 ) 0.662306 | + | b-vector 13 : ( 0.209440 0.000000 -0.628319 ) 0.662306 | + | b-vector 14 : ( 0.209440 -0.628319 0.000000 ) 0.662306 | + | b-vector 15 : ( -0.209440 0.628319 0.000000 ) 0.662306 | + | b-vector 16 : ( -0.209440 0.000000 0.628319 ) 0.662306 | + | b-vector 17 : ( -0.209440 0.000000 -0.628319 ) 0.662306 | + | b-vector 18 : ( -0.209440 -0.628319 0.000000 ) 0.662306 | + | b-vector 19 : ( 0.418879 0.628319 0.000000 ) 0.755145 | + | b-vector 20 : ( 0.418879 0.000000 0.628319 ) 0.755145 | + | b-vector 21 : ( 0.418879 0.000000 -0.628319 ) 0.755145 | + | b-vector 22 : ( 0.418879 -0.628319 0.000000 ) 0.755145 | + | b-vector 23 : ( -0.418879 0.628319 0.000000 ) 0.755145 | + | b-vector 24 : ( -0.418879 0.000000 0.628319 ) 0.755145 | + | b-vector 25 : ( -0.418879 0.000000 -0.628319 ) 0.755145 | + | b-vector 26 : ( -0.418879 -0.628319 0.000000 ) 0.755145 | + | b-vector 27 : ( 0.837758 0.000000 0.000000 ) 0.837758 | + | b-vector 28 : ( -0.837758 0.000000 0.000000 ) 0.837758 | + | b-vector 29 : ( 0.628319 0.628319 0.000000 ) 0.888577 | + | b-vector 30 : ( 0.628319 0.000000 0.628319 ) 0.888577 | + | b-vector 31 : ( 0.628319 0.000000 -0.628319 ) 0.888577 | + | b-vector 32 : ( 0.628319 -0.628319 0.000000 ) 0.888577 | + | b-vector 33 : ( 0.000000 0.628319 0.628319 ) 0.888577 | + | b-vector 34 : ( 0.000000 0.628319 -0.628319 ) 0.888577 | + | b-vector 35 : ( 0.000000 -0.628319 0.628319 ) 0.888577 | + | b-vector 36 : ( 0.000000 -0.628319 -0.628319 ) 0.888577 | + | b-vector 37 : ( -0.628319 0.628319 0.000000 ) 0.888577 | + | b-vector 38 : ( -0.628319 0.000000 0.628319 ) 0.888577 | + | b-vector 39 : ( -0.628319 0.000000 -0.628319 ) 0.888577 | + | b-vector 40 : ( -0.628319 -0.628319 0.000000 ) 0.888577 | + | b-vector 41 : ( 0.209440 0.628319 0.628319 ) 0.912926 | + | b-vector 42 : ( 0.209440 0.628319 -0.628319 ) 0.912926 | + | b-vector 43 : ( 0.209440 -0.628319 0.628319 ) 0.912926 | + | b-vector 44 : ( 0.209440 -0.628319 -0.628319 ) 0.912926 | + | b-vector 45 : ( -0.209440 0.628319 0.628319 ) 0.912926 | + | b-vector 46 : ( -0.209440 0.628319 -0.628319 ) 0.912926 | + | b-vector 47 : ( -0.209440 -0.628319 0.628319 ) 0.912926 | + | b-vector 48 : ( -0.209440 -0.628319 -0.628319 ) 0.912926 | + | b-vector 49 : ( 0.418879 0.628319 0.628319 ) 0.982358 | + | b-vector 50 : ( 0.418879 0.628319 -0.628319 ) 0.982358 | + | b-vector 51 : ( 0.418879 -0.628319 0.628319 ) 0.982358 | + | b-vector 52 : ( 0.418879 -0.628319 -0.628319 ) 0.982358 | + | b-vector 53 : ( -0.418879 0.628319 0.628319 ) 0.982358 | + | b-vector 54 : ( -0.418879 0.628319 -0.628319 ) 0.982358 | + | b-vector 55 : ( -0.418879 -0.628319 0.628319 ) 0.982358 | + | b-vector 56 : ( -0.418879 -0.628319 -0.628319 ) 0.982358 | + | b-vector 57 : ( 1.047198 0.000000 0.000000 ) 1.047198 | + | b-vector 58 : ( 0.837758 0.628319 0.000000 ) 1.047198 | + | b-vector 59 : ( 0.837758 0.000000 0.628319 ) 1.047198 | + | b-vector 60 : ( 0.837758 0.000000 -0.628319 ) 1.047198 | + | b-vector 61 : ( 0.837758 -0.628319 0.000000 ) 1.047198 | + | b-vector 62 : ( -0.837758 0.628319 0.000000 ) 1.047198 | + | b-vector 63 : ( -0.837758 0.000000 0.628319 ) 1.047198 | + | b-vector 64 : ( -0.837758 0.000000 -0.628319 ) 1.047198 | + | b-vector 65 : ( -0.837758 -0.628319 0.000000 ) 1.047198 | + | b-vector 66 : ( -1.047198 0.000000 0.000000 ) 1.047198 | + | b-vector 67 : ( 0.628319 0.628319 0.628319 ) 1.088280 | + | b-vector 68 : ( 0.628319 0.628319 -0.628319 ) 1.088280 | + | b-vector 69 : ( 0.628319 -0.628319 0.628319 ) 1.088280 | + | b-vector 70 : ( 0.628319 -0.628319 -0.628319 ) 1.088280 | + | b-vector 71 : ( -0.628319 0.628319 0.628319 ) 1.088280 | + | b-vector 72 : ( -0.628319 0.628319 -0.628319 ) 1.088280 | + | b-vector 73 : ( -0.628319 -0.628319 0.628319 ) 1.088280 | + | b-vector 74 : ( -0.628319 -0.628319 -0.628319 ) 1.088280 | + | b-vector 75 : ( 1.047198 0.628319 0.000000 ) 1.221232 | + | b-vector 76 : ( 1.047198 0.000000 0.628319 ) 1.221232 | + | b-vector 77 : ( 1.047198 0.000000 -0.628319 ) 1.221232 | + | b-vector 78 : ( 1.047198 -0.628319 0.000000 ) 1.221232 | + | b-vector 79 : ( 0.837758 0.628319 0.628319 ) 1.221232 | + | b-vector 80 : ( 0.837758 0.628319 -0.628319 ) 1.221232 | + | b-vector 81 : ( 0.837758 -0.628319 0.628319 ) 1.221232 | + | b-vector 82 : ( 0.837758 -0.628319 -0.628319 ) 1.221232 | + | b-vector 83 : ( -0.837758 0.628319 0.628319 ) 1.221232 | + | b-vector 84 : ( -0.837758 0.628319 -0.628319 ) 1.221232 | + | b-vector 85 : ( -0.837758 -0.628319 0.628319 ) 1.221232 | + | b-vector 86 : ( -0.837758 -0.628319 -0.628319 ) 1.221232 | + | b-vector 87 : ( -1.047198 0.628319 0.000000 ) 1.221232 | + | b-vector 88 : ( -1.047198 0.000000 0.628319 ) 1.221232 | + | b-vector 89 : ( -1.047198 0.000000 -0.628319 ) 1.221232 | + | b-vector 90 : ( -1.047198 -0.628319 0.000000 ) 1.221232 | + | b-vector 91 : ( 0.000000 1.256637 0.000000 ) 1.256637 | + | b-vector 92 : ( 0.000000 0.000000 1.256637 ) 1.256637 | + | b-vector 93 : ( 0.000000 0.000000 -1.256637 ) 1.256637 | + | b-vector 94 : ( 0.000000 -1.256637 0.000000 ) 1.256637 | + | b-vector 95 : ( 0.209440 1.256637 0.000000 ) 1.273971 | + | b-vector 96 : ( 0.209440 0.000000 1.256637 ) 1.273971 | + | b-vector 97 : ( 0.209440 0.000000 -1.256637 ) 1.273971 | + | b-vector 98 : ( 0.209440 -1.256637 0.000000 ) 1.273971 | + | b-vector 99 : ( -0.209440 1.256637 0.000000 ) 1.273971 | + | b-vector 100 : ( -0.209440 0.000000 1.256637 ) 1.273971 | + | b-vector 101 : ( -0.209440 0.000000 -1.256637 ) 1.273971 | + | b-vector 102 : ( -0.209440 -1.256637 0.000000 ) 1.273971 | + | b-vector 103 : ( 0.418879 1.256637 0.000000 ) 1.324612 | + | b-vector 104 : ( 0.418879 0.000000 1.256637 ) 1.324612 | + | b-vector 105 : ( 0.418879 0.000000 -1.256637 ) 1.324612 | + | b-vector 106 : ( 0.418879 -1.256637 0.000000 ) 1.324612 | + | b-vector 107 : ( -0.418879 1.256637 0.000000 ) 1.324612 | + | b-vector 108 : ( -0.418879 0.000000 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1.884956 ) 1.986918 | + | b-vector 301 : ( -0.628319 0.000000 -1.884956 ) 1.986918 | + | b-vector 302 : ( -0.628319 -1.884956 0.000000 ) 1.986918 | + | b-vector 303 : ( 0.209440 1.884956 0.628319 ) 1.997926 | + | b-vector 304 : ( 0.209440 1.884956 -0.628319 ) 1.997926 | + | b-vector 305 : ( 0.209440 0.628319 1.884956 ) 1.997926 | + | b-vector 306 : ( 0.209440 0.628319 -1.884956 ) 1.997926 | + | b-vector 307 : ( 0.209440 -0.628319 1.884956 ) 1.997926 | + | b-vector 308 : ( 0.209440 -0.628319 -1.884956 ) 1.997926 | + | b-vector 309 : ( 0.209440 -1.884956 0.628319 ) 1.997926 | + | b-vector 310 : ( 0.209440 -1.884956 -0.628319 ) 1.997926 | + | b-vector 311 : ( -0.209440 1.884956 0.628319 ) 1.997926 | + | b-vector 312 : ( -0.209440 1.884956 -0.628319 ) 1.997926 | + | b-vector 313 : ( -0.209440 0.628319 1.884956 ) 1.997926 | + | b-vector 314 : ( -0.209440 0.628319 -1.884956 ) 1.997926 | + | b-vector 315 : ( -0.209440 -0.628319 1.884956 ) 1.997926 | + | b-vector 316 : ( -0.209440 -0.628319 -1.884956 ) 1.997926 | + | b-vector 317 : ( -0.209440 -1.884956 0.628319 ) 1.997926 | + | b-vector 318 : ( -0.209440 -1.884956 -0.628319 ) 1.997926 | + | b-vector 319 : ( 0.418879 1.884956 0.628319 ) 2.030591 | + | b-vector 320 : ( 0.418879 1.884956 -0.628319 ) 2.030591 | + | b-vector 321 : ( 0.418879 0.628319 1.884956 ) 2.030591 | + | b-vector 322 : ( 0.418879 0.628319 -1.884956 ) 2.030591 | + | b-vector 323 : ( 0.418879 -0.628319 1.884956 ) 2.030591 | + | b-vector 324 : ( 0.418879 -0.628319 -1.884956 ) 2.030591 | + | b-vector 325 : ( 0.418879 -1.884956 0.628319 ) 2.030591 | + | b-vector 326 : ( 0.418879 -1.884956 -0.628319 ) 2.030591 | + | b-vector 327 : ( -0.418879 1.884956 0.628319 ) 2.030591 | + | b-vector 328 : ( -0.418879 1.884956 -0.628319 ) 2.030591 | + | b-vector 329 : ( -0.418879 0.628319 1.884956 ) 2.030591 | + | b-vector 330 : ( -0.418879 0.628319 -1.884956 ) 2.030591 | + | b-vector 331 : ( -0.418879 -0.628319 1.884956 ) 2.030591 | + | b-vector 332 : ( -0.418879 -0.628319 -1.884956 ) 2.030591 | + | b-vector 333 : ( -0.418879 -1.884956 0.628319 ) 2.030591 | + | b-vector 334 : ( -0.418879 -1.884956 -0.628319 ) 2.030591 | + | b-vector 335 : ( 1.047198 1.256637 1.256637 ) 2.062740 | + | b-vector 336 : ( 1.047198 1.256637 -1.256637 ) 2.062740 | + | b-vector 337 : ( 1.047198 -1.256637 1.256637 ) 2.062740 | + | b-vector 338 : ( 1.047198 -1.256637 -1.256637 ) 2.062740 | + | b-vector 339 : ( 0.837758 1.884956 0.000000 ) 2.062740 | + | b-vector 340 : ( 0.837758 0.000000 1.884956 ) 2.062740 | + | b-vector 341 : ( 0.837758 0.000000 -1.884956 ) 2.062740 | + | b-vector 342 : ( 0.837758 -1.884956 0.000000 ) 2.062740 | + | b-vector 343 : ( -0.837758 1.884956 0.000000 ) 2.062740 | + | b-vector 344 : ( -0.837758 0.000000 1.884956 ) 2.062740 | + | b-vector 345 : ( -0.837758 0.000000 -1.884956 ) 2.062740 | + | b-vector 346 : ( -0.837758 -1.884956 0.000000 ) 2.062740 | + | b-vector 347 : ( -1.047198 1.256637 1.256637 ) 2.062740 | + | b-vector 348 : ( -1.047198 1.256637 -1.256637 ) 2.062740 | + | b-vector 349 : ( -1.047198 -1.256637 1.256637 ) 2.062740 | + | b-vector 350 : ( -1.047198 -1.256637 -1.256637 ) 2.062740 | + | b-vector 351 : ( 0.628319 1.884956 0.628319 ) 2.083897 | + | b-vector 352 : ( 0.628319 1.884956 -0.628319 ) 2.083897 | + | b-vector 353 : ( 0.628319 0.628319 1.884956 ) 2.083897 | + | b-vector 354 : ( 0.628319 0.628319 -1.884956 ) 2.083897 | + | b-vector 355 : ( 0.628319 -0.628319 1.884956 ) 2.083897 | + | b-vector 356 : ( 0.628319 -0.628319 -1.884956 ) 2.083897 | + | b-vector 357 : ( 0.628319 -1.884956 0.628319 ) 2.083897 | + | b-vector 358 : ( 0.628319 -1.884956 -0.628319 ) 2.083897 | + | b-vector 359 : ( -0.628319 1.884956 0.628319 ) 2.083897 | + | b-vector 360 : ( -0.628319 1.884956 -0.628319 ) 2.083897 | + | b-vector 361 : ( -0.628319 0.628319 1.884956 ) 2.083897 | + | b-vector 362 : ( -0.628319 0.628319 -1.884956 ) 2.083897 | + | b-vector 363 : ( -0.628319 -0.628319 1.884956 ) 2.083897 | + | b-vector 364 : ( -0.628319 -0.628319 -1.884956 ) 2.083897 | + | b-vector 365 : ( -0.628319 -1.884956 0.628319 ) 2.083897 | + | b-vector 366 : ( -0.628319 -1.884956 -0.628319 ) 2.083897 | + | b-vector 367 : ( 1.047198 1.884956 0.000000 ) 2.156312 | + | b-vector 368 : ( 1.047198 0.000000 1.884956 ) 2.156312 | + | b-vector 369 : ( 1.047198 0.000000 -1.884956 ) 2.156312 | + | b-vector 370 : ( 1.047198 -1.884956 0.000000 ) 2.156312 | + | b-vector 371 : ( 0.837758 1.884956 0.628319 ) 2.156312 | + | b-vector 372 : ( 0.837758 1.884956 -0.628319 ) 2.156312 | + | b-vector 373 : ( 0.837758 0.628319 1.884956 ) 2.156312 | + | b-vector 374 : ( 0.837758 0.628319 -1.884956 ) 2.156312 | + | b-vector 375 : ( 0.837758 -0.628319 1.884956 ) 2.156312 | + | b-vector 376 : ( 0.837758 -0.628319 -1.884956 ) 2.156312 | + | b-vector 377 : ( 0.837758 -1.884956 0.628319 ) 2.156312 | + | b-vector 378 : ( 0.837758 -1.884956 -0.628319 ) 2.156312 | + | b-vector 379 : ( -0.837758 1.884956 0.628319 ) 2.156312 | + | b-vector 380 : ( -0.837758 1.884956 -0.628319 ) 2.156312 | + | b-vector 381 : ( -0.837758 0.628319 1.884956 ) 2.156312 | + | b-vector 382 : ( -0.837758 0.628319 -1.884956 ) 2.156312 | + | b-vector 383 : ( -0.837758 -0.628319 1.884956 ) 2.156312 | + | b-vector 384 : ( -0.837758 -0.628319 -1.884956 ) 2.156312 | + | b-vector 385 : ( -0.837758 -1.884956 0.628319 ) 2.156312 | + | b-vector 386 : ( -0.837758 -1.884956 -0.628319 ) 2.156312 | + | b-vector 387 : ( -1.047198 1.884956 0.000000 ) 2.156312 | + | b-vector 388 : ( -1.047198 0.000000 1.884956 ) 2.156312 | + | b-vector 389 : ( -1.047198 0.000000 -1.884956 ) 2.156312 | + | b-vector 390 : ( -1.047198 -1.884956 0.000000 ) 2.156312 | + | | + +----------------------------------------------------------------------------+ + | The b-vectors are chosen automatically | + | Shell: 1 Multiplicity: 2 | + | b-vector 1 : 0.209440 0.000000 0.000000 (Ang^-1) | + | b-vector 2 : -0.209440 0.000000 0.000000 (Ang^-1) | + | Shell: 1 w_b 11.3986332 (Ang^2) | + | B1 condition is not satisfied: Adding another shell | + | Shell: 2 Multiplicity: 2 | + | b-vector 1 : 0.418879 0.000000 0.000000 (Ang^-1) | + | b-vector 2 : -0.418879 0.000000 0.000000 (Ang^-1) | + | This shell is linearly dependent on existing shells: Trying next shell | + | Shell: 3 Multiplicity: 6 | + | b-vector 1 : 0.628319 0.000000 0.000000 (Ang^-1) | + | b-vector 2 : 0.000000 0.628319 0.000000 (Ang^-1) | + | b-vector 3 : 0.000000 0.000000 0.628319 (Ang^-1) | + | b-vector 4 : 0.000000 0.000000 -0.628319 (Ang^-1) | + | b-vector 5 : 0.000000 -0.628319 0.000000 (Ang^-1) | + | b-vector 6 : -0.628319 0.000000 0.000000 (Ang^-1) | + | This shell is linearly dependent on existing shells: Trying next shell | + | Shell: 4 Multiplicity: 8 | + | b-vector 1 : 0.209440 0.628319 0.000000 (Ang^-1) | + | b-vector 2 : 0.209440 0.000000 0.628319 (Ang^-1) | + | b-vector 3 : 0.209440 0.000000 -0.628319 (Ang^-1) | + | b-vector 4 : 0.209440 -0.628319 0.000000 (Ang^-1) | + | b-vector 5 : -0.209440 0.628319 0.000000 (Ang^-1) | + | b-vector 6 : -0.209440 0.000000 0.628319 (Ang^-1) | + | b-vector 7 : -0.209440 0.000000 -0.628319 (Ang^-1) | + | b-vector 8 : -0.209440 -0.628319 0.000000 (Ang^-1) | + | Shell: 1 w_b 8.8656036 (Ang^2) | + | Shell: 2 w_b 0.6332574 (Ang^2) | + | The following shells are used: 1, 4 | + +----------------------------------------------------------------------------+ + | Shell # Nearest-Neighbours | + | ----- -------------------- | + | 1 2 | + | 4 8 | + +----------------------------------------------------------------------------+ + | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | + +----------------------------------------------------------------------------+ + | b_k Vectors (Ang^-1) and Weights (Ang^2) | + | ---------------------------------------- | + | No. b_k(x) b_k(y) b_k(z) w_b | + | --- -------------------------------- -------- | + | 1 0.209440 0.000000 0.000000 8.865604 | + | 2 -0.209440 0.000000 0.000000 8.865604 | + | 3 0.209440 0.628319 0.000000 0.633257 | + | 4 0.209440 0.000000 0.628319 0.633257 | + | 5 0.209440 0.000000 -0.628319 0.633257 | + | 6 0.209440 -0.628319 0.000000 0.633257 | + | 7 -0.209440 0.628319 0.000000 0.633257 | + | 8 -0.209440 0.000000 0.628319 0.633257 | + | 9 -0.209440 0.000000 -0.628319 0.633257 | + | 10 -0.209440 -0.628319 0.000000 0.633257 | + +----------------------------------------------------------------------------+ + | b_k Directions (Ang^-1) | + | ----------------------- | + | No. x y z | + | --- -------------------------------- | + | 1 0.209440 0.000000 0.000000 | + | 2 0.209440 0.628319 0.000000 | + | 3 0.209440 0.000000 0.628319 | + | 4 0.209440 0.000000 -0.628319 | + | 5 0.209440 -0.628319 0.000000 | + +----------------------------------------------------------------------------+ + + +----------------------------------------------------------------------------+ + | Gamma-point: number of the b-vectors is reduced by half | + +----------------------------------------------------------------------------+ + | b_k Vectors (Ang^-1) and Weights (Ang^2) | + | ---------------------------------------- | + | No. b_k(x) b_k(y) b_k(z) w_b | + | --- -------------------------------- -------- | + | 1 0.209440 0.000000 0.000000 17.731207 | + | 2 0.209440 0.628319 0.000000 1.266515 | + | 3 0.209440 0.000000 0.628319 1.266515 | + | 4 0.209440 0.000000 -0.628319 1.266515 | + | 5 0.209440 -0.628319 0.000000 1.266515 | + +----------------------------------------------------------------------------+ + + Time to get kmesh 0.017 (sec) + *============================================================================* + | MEMORY ESTIMATE | + | Maximum RAM allocated during each phase of the calculation | + *============================================================================* + | Disentanglement 0.13 Mb | + | Wannierise: 0.05 Mb | + | | + | N.B. by setting optimisation=0 memory usage will be reduced to: | + | Disentanglement 0.13 Mb | + | Wannierise: 0.05 Mb | + | However, this will result in more i/o and slow down the calculation | + | plot_wannier: 0.05 Mb | + *----------------------------------------------------------------------------* + + Starting a new Wannier90 calculation ... + + + Reading overlaps from Na_chain.mmn : Created on 12Dec2018 at 16: 1:11 + + Reading projections from Na_chain.amn : Created on 12Dec2018 at 16: 1: 1 + + Time to read overlaps 0.009 (sec) + + *------------------------------- DISENTANGLE --------------------------------* + +----------------------------------------------------------------------------+ + | Energy Windows | + | --------------- | + | Outer: -3.75534 to -0.14000 (eV) | + | Inner: -3.75534 to -2.15000 (eV) | + +----------------------------------------------------------------------------+ + | K-points with Frozen States | + | --------------------------- | + | 1 | + +----------------------------------------------------------------------------+ + Number of target bands to extract: 10 + +----------------------------------------------------------------------------+ + | Windows | + | ------- | + | K-point Ndimwin Ndimfroz Nfirstwin | + | ---------------------------------------------- | + | 1 21 7 1 | + +----------------------------------------------------------------------------+ + + Unitarised projection of Wannier functions + ------------------------------------------ + A_mn = --> S = A.A^+ --> U = S^-1/2.A + In dis_project... done + Using an inner window (linner = T) + In dis_proj_froz... + K-point 1 ndimwin: 21 we want the 3 leading eigenvector(s) of QPQ + lambda( 1)= -0.000000000000 + lambda( 2)= 0.000000000000 + lambda( 3)= 0.000000000000 + lambda( 4)= 0.000000000000 + lambda( 5)= 0.000000000000 + lambda( 6)= 0.000000000000 + lambda( 7)= 0.000000000000 + lambda( 8)= 0.000000000000 + lambda( 9)= 0.000000000000 + lambda( 10)= 0.000000000000 + lambda( 11)= 0.000000000000 + lambda( 12)= 0.000000000000 + lambda( 13)= 0.000000000000 + lambda( 14)= 0.000000000000 + lambda( 15)= 0.000000000001 + lambda( 16)= 0.000000000001 + lambda( 17)= 0.000000000001 + lambda( 18)= 0.077471812251 + lambda( 19)= 1.000000000000 + lambda( 20)= 1.000000000000 + lambda( 21)= 1.000000000000 + done + + Extraction of optimally-connected subspace + ------------------------------------------ + Original eigenvalues inside outer window: + + K-point 1 -3.75534 -3.58744 -3.58744 -3.08582 -3.08582 -2.25894 -2.25894 -1.14713 -1.14713 -1.13920 -1.13920 -0.98002 -0.98002 -0.98002 -0.98002 -0.47873 -0.47873 -0.47873 -0.47873 -0.16409 + -0.14939 + +---------------------------------------------------------------------+<-- DIS + | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS + +---------------------------------------------------------------------+<-- DIS + 1 42.52093997 40.09794342 6.043E-02 0.03 <-- DIS + 2 41.29718332 36.88745866 1.195E-01 0.04 <-- DIS + 3 38.63577833 36.72795524 5.194E-02 0.04 <-- DIS + 4 37.63170980 36.65323015 2.670E-02 0.04 <-- DIS + 5 37.12164494 36.60694011 1.406E-02 0.04 <-- DIS + 6 36.85178345 36.57717792 7.508E-03 0.04 <-- DIS + 7 36.70623633 36.55761246 4.065E-03 0.04 <-- DIS + 8 36.62629537 36.54448347 2.239E-03 0.04 <-- DIS + 9 36.58145788 36.53549470 1.258E-03 0.04 <-- DIS + 10 36.55567675 36.52921818 7.243E-04 0.04 <-- DIS + 11 36.54041852 36.52475176 4.289E-04 0.04 <-- DIS + 12 36.53109102 36.52151663 2.622E-04 0.04 <-- DIS + 13 36.52518795 36.51913538 1.657E-04 0.04 <-- DIS + 14 36.52131815 36.51735763 1.085E-04 0.04 <-- DIS + 15 36.51869376 36.51601419 7.338E-05 0.04 <-- DIS + 16 36.51685800 36.51498857 5.120E-05 0.04 <-- DIS + 17 36.51553881 36.51419901 3.669E-05 0.04 <-- DIS + 18 36.51456927 36.51358705 2.690E-05 0.04 <-- DIS + 19 36.51384365 36.51311018 2.009E-05 0.04 <-- DIS + 20 36.51329278 36.51273701 1.522E-05 0.04 <-- DIS + 21 36.51286993 36.51244400 1.167E-05 0.04 <-- DIS + 22 36.51254262 36.51221336 9.018E-06 0.04 <-- DIS + 23 36.51228766 36.51203143 7.017E-06 0.04 <-- DIS + 24 36.51208810 36.51188772 5.488E-06 0.04 <-- DIS + 25 36.51193135 36.51177406 4.308E-06 0.04 <-- DIS + 26 36.51180791 36.51168409 3.391E-06 0.04 <-- DIS + 27 36.51171049 36.51161282 2.675E-06 0.05 <-- DIS + 28 36.51163350 36.51155633 2.114E-06 0.05 <-- DIS + 29 36.51157258 36.51151154 1.672E-06 0.05 <-- DIS + 30 36.51152435 36.51147602 1.324E-06 0.05 <-- DIS + 31 36.51148613 36.51144784 1.049E-06 0.05 <-- DIS + 32 36.51145583 36.51142548 8.312E-07 0.05 <-- DIS + 33 36.51143181 36.51140774 6.591E-07 0.05 <-- DIS + 34 36.51141275 36.51139366 5.228E-07 0.05 <-- DIS + 35 36.51139763 36.51138249 4.147E-07 0.05 <-- DIS + 36 36.51138563 36.51137362 3.291E-07 0.05 <-- DIS + 37 36.51137611 36.51136657 2.612E-07 0.05 <-- DIS + 38 36.51136855 36.51136099 2.073E-07 0.05 <-- DIS + 39 36.51136256 36.51135655 1.645E-07 0.05 <-- DIS + 40 36.51135779 36.51135303 1.306E-07 0.05 <-- DIS + 41 36.51135402 36.51135023 1.036E-07 0.05 <-- DIS + 42 36.51135102 36.51134801 8.227E-08 0.05 <-- DIS + 43 36.51134863 36.51134625 6.531E-08 0.05 <-- DIS + 44 36.51134674 36.51134485 5.184E-08 0.05 <-- DIS + 45 36.51134524 36.51134374 4.116E-08 0.05 <-- DIS + 46 36.51134405 36.51134286 3.267E-08 0.05 <-- DIS + 47 36.51134311 36.51134216 2.594E-08 0.05 <-- DIS + 48 36.51134236 36.51134160 2.059E-08 0.05 <-- DIS + 49 36.51134176 36.51134116 1.634E-08 0.05 <-- DIS + 50 36.51134129 36.51134081 1.298E-08 0.05 <-- DIS + 51 36.51134091 36.51134053 1.030E-08 0.06 <-- DIS + 52 36.51134061 36.51134031 8.177E-09 0.06 <-- DIS + 53 36.51134038 36.51134014 6.492E-09 0.06 <-- DIS + 54 36.51134019 36.51134000 5.153E-09 0.06 <-- DIS + 55 36.51134004 36.51133989 4.091E-09 0.06 <-- DIS + 56 36.51133992 36.51133980 3.248E-09 0.06 <-- DIS + 57 36.51133983 36.51133973 2.578E-09 0.06 <-- DIS + 58 36.51133975 36.51133968 2.047E-09 0.06 <-- DIS + 59 36.51133969 36.51133963 1.625E-09 0.06 <-- DIS + 60 36.51133965 36.51133960 1.290E-09 0.06 <-- DIS + 61 36.51133961 36.51133957 1.024E-09 0.06 <-- DIS + 62 36.51133958 36.51133955 8.128E-10 0.06 <-- DIS + 63 36.51133955 36.51133953 6.452E-10 0.06 <-- DIS + 64 36.51133954 36.51133952 5.122E-10 0.06 <-- DIS + 65 36.51133952 36.51133951 4.066E-10 0.06 <-- DIS + 66 36.51133951 36.51133950 3.228E-10 0.06 <-- DIS + 67 36.51133950 36.51133949 2.562E-10 0.06 <-- DIS + 68 36.51133949 36.51133949 2.034E-10 0.06 <-- DIS + 69 36.51133949 36.51133948 1.614E-10 0.06 <-- DIS + 70 36.51133948 36.51133948 1.281E-10 0.06 <-- DIS + 71 36.51133948 36.51133947 1.017E-10 0.06 <-- DIS + 72 36.51133948 36.51133947 8.074E-11 0.06 <-- DIS + 73 36.51133947 36.51133947 6.408E-11 0.07 <-- DIS + 74 36.51133947 36.51133947 5.087E-11 0.07 <-- DIS + 75 36.51133947 36.51133947 4.037E-11 0.07 <-- DIS + 76 36.51133947 36.51133947 3.204E-11 0.07 <-- DIS + 77 36.51133947 36.51133947 2.543E-11 0.07 <-- DIS + 78 36.51133947 36.51133947 2.018E-11 0.07 <-- DIS + 79 36.51133947 36.51133947 1.601E-11 0.07 <-- DIS + 80 36.51133947 36.51133947 1.271E-11 0.07 <-- DIS + 81 36.51133947 36.51133947 1.008E-11 0.07 <-- DIS + 82 36.51133947 36.51133947 8.004E-12 0.07 <-- DIS + 83 36.51133947 36.51133946 6.348E-12 0.07 <-- DIS + 84 36.51133947 36.51133946 5.039E-12 0.07 <-- DIS + 85 36.51133946 36.51133946 3.997E-12 0.07 <-- DIS + 86 36.51133946 36.51133946 3.171E-12 0.07 <-- DIS + 87 36.51133946 36.51133946 2.518E-12 0.07 <-- DIS + 88 36.51133946 36.51133946 1.993E-12 0.07 <-- DIS + 89 36.51133946 36.51133946 1.581E-12 0.07 <-- DIS + 90 36.51133946 36.51133946 1.255E-12 0.07 <-- DIS + 91 36.51133946 36.51133946 9.952E-13 0.07 <-- DIS + 92 36.51133946 36.51133946 7.891E-13 0.07 <-- DIS + 93 36.51133946 36.51133946 6.266E-13 0.07 <-- DIS + 94 36.51133946 36.51133946 4.943E-13 0.08 <-- DIS + 95 36.51133946 36.51133946 3.921E-13 0.08 <-- DIS + 96 36.51133946 36.51133946 3.122E-13 0.08 <-- DIS + 97 36.51133946 36.51133946 2.467E-13 0.08 <-- DIS + 98 36.51133946 36.51133946 1.950E-13 0.08 <-- DIS + 99 36.51133946 36.51133946 1.519E-13 0.08 <-- DIS + 100 36.51133946 36.51133946 1.235E-13 0.08 <-- DIS + + <<< Delta < 1.000E-12 over 10 iterations >>> + <<< Disentanglement convergence criteria satisfied >>> + + Final Omega_I 36.51133946 (Ang^2) + + + Eigenvalues inside optimal subspace: + + K-point 1 -3.75534 -3.58744 -3.58744 -3.08582 -3.08582 -2.25894 -2.25894 -1.13920 -1.13920 -0.14939 + +----------------------------------------------------------------------------+ + + Time to disentangle bands 0.046 (sec) + + Writing checkpoint file Na_chain.chk... done + + + *------------------------------- WANNIERISE ---------------------------------* + +--------------------------------------------------------------------+<-- CONV + | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV + +--------------------------------------------------------------------+<-- CONV + + ------------------------------------------------------------------------------ + Initial State + WF centre and spread 1 ( -0.977997, 5.000001, 5.000000 ) 9.15745787 + WF centre and spread 2 ( 2.022002, 4.999999, 4.999999 ) 9.15745259 + WF centre and spread 3 ( 5.022002, 4.999997, 5.000000 ) 9.15747253 + WF centre and spread 4 ( 8.022001, 4.999997, 4.999999 ) 9.15749049 + WF centre and spread 5 ( 11.022002, 5.000000, 4.999999 ) 9.15749617 + WF centre and spread 6 ( 14.022004, 5.000000, 5.000001 ) 9.15748291 + WF centre and spread 7 ( 17.021996, 4.999999, 5.000002 ) 9.15750702 + WF centre and spread 8 ( 20.022000, 4.999999, 5.000001 ) 9.15749224 + WF centre and spread 9 ( 23.021998, 5.000000, 5.000001 ) 9.15748807 + WF centre and spread 10 ( 26.021998, 5.000001, 4.999999 ) 9.15747348 + Sum of centres and spreads (125.220007, 49.999992, 50.000000 ) 91.57481336 + + 0 0.916E+02 91.5748133613 0.08 <-- CONV + O_D= 0.0057956 O_OD= 55.0576783 O_TOT= 91.5748134 <-- SPRD + ------------------------------------------------------------------------------ + Cycle: 1 + WF centre and spread 1 ( -1.561381, 5.000001, 5.000000 ) 4.73643026 + WF centre and spread 2 ( 1.575482, -5.000001, -5.000002 ) 3.54484915 + WF centre and spread 3 ( 4.562108, -5.000003, -5.000000 ) 3.94400600 + WF centre and spread 4 ( 7.562521, -5.000003, -5.000001 ) 4.15116964 + WF centre and spread 5 ( 10.560373, -5.000001, -5.000001 ) 4.28037811 + WF centre and spread 6 ( 13.547743, -5.000000, -5.000000 ) 4.40547116 + WF centre and spread 7 (-13.471347, 4.999999, 5.000002 ) 4.52321081 + WF centre and spread 8 (-10.487133, 4.999998, 5.000001 ) 4.53251682 + WF centre and spread 9 ( -7.500610, 5.000000, 5.000002 ) 4.23043144 + WF centre and spread 10 ( -4.467937, 5.000000, 4.999999 ) 3.54134188 + Sum of centres and spreads ( 0.319818, -0.000008, 0.000000 ) 41.88980528 + + 1 -0.497E+02 41.8898052792 0.08 <-- CONV + O_D= 0.0002243 O_OD= 5.3782415 O_TOT= 41.8898053 <-- SPRD + Delta: O_D= -0.5571349E-02 O_OD= -0.4967944E+02 O_TOT= -0.4968501E+02 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 2 + WF centre and spread 1 ( -1.496315, 5.000001, 5.000000 ) 3.72967588 + WF centre and spread 2 ( 1.503563, -5.000001, -5.000002 ) 3.71855008 + WF centre and spread 3 ( 4.505115, -5.000003, -5.000000 ) 3.75448163 + WF centre and spread 4 ( 7.505478, -5.000003, -5.000001 ) 3.75970046 + WF centre and spread 5 ( 10.504601, -5.000001, -5.000001 ) 3.76496524 + WF centre and spread 6 ( 13.503168, -5.000000, -5.000000 ) 3.77137195 + WF centre and spread 7 (-13.498104, 4.999999, 5.000001 ) 3.77128069 + WF centre and spread 8 (-10.499048, 4.999999, 5.000001 ) 3.76049408 + WF centre and spread 9 ( -7.499622, 5.000000, 5.000001 ) 3.74945345 + WF centre and spread 10 ( -4.499942, 5.000000, 4.999999 ) 3.74921095 + Sum of centres and spreads ( 0.028895, -0.000008, 0.000000 ) 37.52918441 + + 2 -0.436E+01 37.5291844098 0.08 <-- CONV + O_D= 0.0000020 O_OD= 1.0178429 O_TOT= 37.5291844 <-- SPRD + Delta: O_D= -0.2222632E-03 O_OD= -0.4360399E+01 O_TOT= -0.4360621E+01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 3 + WF centre and spread 1 ( -1.499773, 5.000001, 5.000000 ) 3.74704887 + WF centre and spread 2 ( 1.500280, -5.000001, -5.000002 ) 3.75040043 + WF centre and spread 3 ( 4.500312, -5.000003, -5.000000 ) 3.75062596 + WF centre and spread 4 ( 7.500288, -5.000003, -5.000001 ) 3.75115525 + WF centre and spread 5 ( 10.500222, -5.000001, -5.000001 ) 3.75167922 + WF centre and spread 6 ( 13.500139, -5.000000, -5.000000 ) 3.75169943 + WF centre and spread 7 (-13.499937, 4.999999, 5.000001 ) 3.75123368 + WF centre and spread 8 (-10.499986, 4.999999, 5.000001 ) 3.75075210 + WF centre and spread 9 ( -7.500000, 5.000000, 5.000001 ) 3.75052990 + WF centre and spread 10 ( -4.499985, 5.000000, 4.999999 ) 3.75034361 + Sum of centres and spreads ( 0.001561, -0.000008, 0.000000 ) 37.50546845 + + 3 -0.237E-01 37.5054684516 0.08 <-- CONV + O_D= 0.0000000 O_OD= 0.9941290 O_TOT= 37.5054685 <-- SPRD + Delta: O_D= -0.2007781E-05 O_OD= -0.2371395E-01 O_TOT= -0.2371596E-01 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 4 + WF centre and spread 1 ( -1.499987, 5.000001, 5.000000 ) 3.75037696 + WF centre and spread 2 ( 1.500019, -5.000001, -5.000002 ) 3.75047969 + WF centre and spread 3 ( 4.500017, -5.000003, -5.000000 ) 3.75055401 + WF centre and spread 4 ( 7.500015, -5.000003, -5.000001 ) 3.75060867 + WF centre and spread 5 ( 10.500011, -5.000001, -5.000001 ) 3.75061808 + WF centre and spread 6 ( 13.500006, -5.000000, -5.000000 ) 3.75058823 + WF centre and spread 7 (-13.499999, 4.999999, 5.000001 ) 3.75055666 + WF centre and spread 8 (-10.499999, 4.999999, 5.000001 ) 3.75055013 + WF centre and spread 9 ( -7.499997, 5.000000, 5.000001 ) 3.75053324 + WF centre and spread 10 ( -4.499996, 5.000000, 4.999999 ) 3.75052241 + Sum of centres and spreads ( 0.000091, -0.000008, 0.000000 ) 37.50538808 + + 4 -0.804E-04 37.5053880807 0.08 <-- CONV + O_D= 0.0000000 O_OD= 0.9940486 O_TOT= 37.5053881 <-- SPRD + Delta: O_D= -0.6345231E-08 O_OD= -0.8036453E-04 O_TOT= -0.8037088E-04 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 5 + WF centre and spread 1 ( -1.499996, 5.000001, 5.000000 ) 3.75053036 + WF centre and spread 2 ( 1.500004, -5.000001, -5.000002 ) 3.75053062 + WF centre and spread 3 ( 4.500001, -5.000003, -5.000000 ) 3.75054569 + WF centre and spread 4 ( 7.500001, -5.000003, -5.000001 ) 3.75054654 + WF centre and spread 5 ( 10.500001, -5.000001, -5.000001 ) 3.75054298 + WF centre and spread 6 ( 13.500001, -5.000000, -5.000000 ) 3.75053801 + WF centre and spread 7 (-13.500000, 4.999999, 5.000001 ) 3.75053753 + WF centre and spread 8 (-10.499998, 4.999999, 5.000001 ) 3.75054635 + WF centre and spread 9 ( -7.499997, 5.000000, 5.000001 ) 3.75053436 + WF centre and spread 10 ( -4.499997, 5.000000, 4.999999 ) 3.75053541 + Sum of centres and spreads ( 0.000021, -0.000008, 0.000000 ) 37.50538785 + + 5 -0.235E-06 37.5053878459 0.08 <-- CONV + O_D= 0.0000000 O_OD= 0.9940484 O_TOT= 37.5053878 <-- SPRD + Delta: O_D= -0.1766987E-10 O_OD= -0.2347950E-06 O_TOT= -0.2348127E-06 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 6 + WF centre and spread 1 ( -1.499997, 5.000001, 5.000000 ) 3.75053979 + WF centre and spread 2 ( 1.500003, -5.000001, -5.000002 ) 3.75053400 + WF centre and spread 3 ( 4.500000, -5.000003, -5.000000 ) 3.75054294 + WF centre and spread 4 ( 7.500001, -5.000003, -5.000001 ) 3.75054141 + WF centre and spread 5 ( 10.500001, -5.000001, -5.000001 ) 3.75053902 + WF centre and spread 6 ( 13.500001, -5.000000, -5.000000 ) 3.75053631 + WF centre and spread 7 (-13.500000, 4.999999, 5.000001 ) 3.75053719 + WF centre and spread 8 (-10.499998, 4.999999, 5.000001 ) 3.75054641 + WF centre and spread 9 ( -7.499997, 5.000000, 5.000001 ) 3.75053464 + WF centre and spread 10 ( -4.499997, 5.000000, 4.999999 ) 3.75053613 + Sum of centres and spreads ( 0.000017, -0.000008, 0.000000 ) 37.50538785 + + 6 -0.796E-09 37.5053878451 0.08 <-- CONV + O_D= 0.0000000 O_OD= 0.9940484 O_TOT= 37.5053878 <-- SPRD + Delta: O_D= -0.1032593E-12 O_OD= -0.7959784E-09 O_TOT= -0.7960779E-09 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 7 + WF centre and spread 1 ( -1.499997, 5.000001, 5.000000 ) 3.75054044 + WF centre and spread 2 ( 1.500003, -5.000001, -5.000002 ) 3.75053405 + WF centre and spread 3 ( 4.500000, -5.000003, -5.000000 ) 3.75054264 + WF centre and spread 4 ( 7.500001, -5.000003, -5.000001 ) 3.75054111 + WF centre and spread 5 ( 10.500001, -5.000001, -5.000001 ) 3.75053886 + WF centre and spread 6 ( 13.500001, -5.000000, -5.000000 ) 3.75053627 + WF centre and spread 7 (-13.500000, 4.999999, 5.000001 ) 3.75053721 + WF centre and spread 8 (-10.499998, 4.999999, 5.000001 ) 3.75054642 + WF centre and spread 9 ( -7.499997, 5.000000, 5.000001 ) 3.75053466 + WF centre and spread 10 ( -4.499997, 5.000000, 4.999999 ) 3.75053618 + Sum of centres and spreads ( 0.000017, -0.000008, 0.000000 ) 37.50538785 + + 7 -0.251E-11 37.5053878451 0.08 <-- CONV + O_D= 0.0000000 O_OD= 0.9940484 O_TOT= 37.5053878 <-- SPRD + Delta: O_D= -0.3516946E-14 O_OD= -0.2501110E-11 O_TOT= -0.2508216E-11 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 8 + WF centre and spread 1 ( -1.499997, 5.000001, 5.000000 ) 3.75054048 + WF centre and spread 2 ( 1.500003, -5.000001, -5.000002 ) 3.75053405 + WF centre and spread 3 ( 4.500000, -5.000003, -5.000000 ) 3.75054261 + WF centre and spread 4 ( 7.500001, -5.000003, -5.000001 ) 3.75054109 + WF centre and spread 5 ( 10.500001, -5.000001, -5.000001 ) 3.75053884 + WF centre and spread 6 ( 13.500001, -5.000000, -5.000000 ) 3.75053628 + WF centre and spread 7 (-13.500000, 4.999999, 5.000001 ) 3.75053720 + WF centre and spread 8 (-10.499998, 4.999999, 5.000001 ) 3.75054644 + WF centre and spread 9 ( -7.499997, 5.000000, 5.000001 ) 3.75053465 + WF centre and spread 10 ( -4.499997, 5.000000, 4.999999 ) 3.75053618 + Sum of centres and spreads ( 0.000017, -0.000008, 0.000000 ) 37.50538785 + + 8 -0.568E-13 37.5053878451 0.08 <-- CONV + O_D= 0.0000000 O_OD= 0.9940484 O_TOT= 37.5053878 <-- SPRD + Delta: O_D= -0.1474946E-15 O_OD= -0.5684342E-13 O_TOT= -0.5684342E-13 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 9 + WF centre and spread 1 ( -1.499997, 5.000001, 5.000000 ) 3.75054048 + WF centre and spread 2 ( 1.500003, -5.000001, -5.000002 ) 3.75053404 + WF centre and spread 3 ( 4.500000, -5.000003, -5.000000 ) 3.75054261 + WF centre and spread 4 ( 7.500001, -5.000003, -5.000001 ) 3.75054111 + WF centre and spread 5 ( 10.500001, -5.000001, -5.000001 ) 3.75053885 + WF centre and spread 6 ( 13.500001, -5.000000, -5.000000 ) 3.75053628 + WF centre and spread 7 (-13.500000, 4.999999, 5.000001 ) 3.75053720 + WF centre and spread 8 (-10.499998, 4.999999, 5.000001 ) 3.75054644 + WF centre and spread 9 ( -7.499997, 5.000000, 5.000001 ) 3.75053465 + WF centre and spread 10 ( -4.499997, 5.000000, 4.999999 ) 3.75053618 + Sum of centres and spreads ( 0.000017, -0.000008, 0.000000 ) 37.50538785 + + 9 0.000E+00 37.5053878451 0.08 <-- CONV + O_D= 0.0000000 O_OD= 0.9940484 O_TOT= 37.5053878 <-- SPRD + Delta: O_D= 0.4162390E-16 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 10 + WF centre and spread 1 ( -1.499997, 5.000001, 5.000000 ) 3.75054048 + WF centre and spread 2 ( 1.500003, -5.000001, -5.000002 ) 3.75053404 + WF centre and spread 3 ( 4.500000, -5.000003, -5.000000 ) 3.75054261 + WF centre and spread 4 ( 7.500001, -5.000003, -5.000001 ) 3.75054111 + WF centre and spread 5 ( 10.500001, -5.000001, -5.000001 ) 3.75053885 + WF centre and spread 6 ( 13.500001, -5.000000, -5.000000 ) 3.75053628 + WF centre and spread 7 (-13.500000, 4.999999, 5.000001 ) 3.75053720 + WF centre and spread 8 (-10.499998, 4.999999, 5.000001 ) 3.75054644 + WF centre and spread 9 ( -7.499997, 5.000000, 5.000001 ) 3.75053465 + WF centre and spread 10 ( -4.499997, 5.000000, 4.999999 ) 3.75053618 + Sum of centres and spreads ( 0.000017, -0.000008, 0.000000 ) 37.50538785 + + 10 0.000E+00 37.5053878451 0.08 <-- CONV + O_D= 0.0000000 O_OD= 0.9940484 O_TOT= 37.5053878 <-- SPRD + Delta: O_D= -0.2153384E-21 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 11 + WF centre and spread 1 ( -1.499997, 5.000001, 5.000000 ) 3.75054048 + WF centre and spread 2 ( 1.500003, -5.000001, -5.000002 ) 3.75053404 + WF centre and spread 3 ( 4.500000, -5.000003, -5.000000 ) 3.75054261 + WF centre and spread 4 ( 7.500001, -5.000003, -5.000001 ) 3.75054111 + WF centre and spread 5 ( 10.500001, -5.000001, -5.000001 ) 3.75053885 + WF centre and spread 6 ( 13.500001, -5.000000, -5.000000 ) 3.75053628 + WF centre and spread 7 (-13.500000, 4.999999, 5.000001 ) 3.75053720 + WF centre and spread 8 (-10.499998, 4.999999, 5.000001 ) 3.75054644 + WF centre and spread 9 ( -7.499997, 5.000000, 5.000001 ) 3.75053465 + WF centre and spread 10 ( -4.499997, 5.000000, 4.999999 ) 3.75053618 + Sum of centres and spreads ( 0.000017, -0.000008, 0.000000 ) 37.50538785 + + 11 0.000E+00 37.5053878451 0.08 <-- CONV + O_D= 0.0000000 O_OD= 0.9940484 O_TOT= 37.5053878 <-- SPRD + Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 12 + WF centre and spread 1 ( -1.499997, 5.000001, 5.000000 ) 3.75054048 + WF centre and spread 2 ( 1.500003, -5.000001, -5.000002 ) 3.75053404 + WF centre and spread 3 ( 4.500000, -5.000003, -5.000000 ) 3.75054261 + WF centre and spread 4 ( 7.500001, -5.000003, -5.000001 ) 3.75054111 + WF centre and spread 5 ( 10.500001, -5.000001, -5.000001 ) 3.75053885 + WF centre and spread 6 ( 13.500001, -5.000000, -5.000000 ) 3.75053628 + WF centre and spread 7 (-13.500000, 4.999999, 5.000001 ) 3.75053720 + WF centre and spread 8 (-10.499998, 4.999999, 5.000001 ) 3.75054644 + WF centre and spread 9 ( -7.499997, 5.000000, 5.000001 ) 3.75053465 + WF centre and spread 10 ( -4.499997, 5.000000, 4.999999 ) 3.75053618 + Sum of centres and spreads ( 0.000017, -0.000008, 0.000000 ) 37.50538785 + + 12 0.000E+00 37.5053878451 0.08 <-- CONV + O_D= 0.0000000 O_OD= 0.9940484 O_TOT= 37.5053878 <-- SPRD + Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 13 + WF centre and spread 1 ( -1.499997, 5.000001, 5.000000 ) 3.75054048 + WF centre and spread 2 ( 1.500003, -5.000001, -5.000002 ) 3.75053404 + WF centre and spread 3 ( 4.500000, -5.000003, -5.000000 ) 3.75054261 + WF centre and spread 4 ( 7.500001, -5.000003, -5.000001 ) 3.75054111 + WF centre and spread 5 ( 10.500001, -5.000001, -5.000001 ) 3.75053885 + WF centre and spread 6 ( 13.500001, -5.000000, -5.000000 ) 3.75053628 + WF centre and spread 7 (-13.500000, 4.999999, 5.000001 ) 3.75053720 + WF centre and spread 8 (-10.499998, 4.999999, 5.000001 ) 3.75054644 + WF centre and spread 9 ( -7.499997, 5.000000, 5.000001 ) 3.75053465 + WF centre and spread 10 ( -4.499997, 5.000000, 4.999999 ) 3.75053618 + Sum of centres and spreads ( 0.000017, -0.000008, 0.000000 ) 37.50538785 + + 13 0.000E+00 37.5053878451 0.08 <-- CONV + O_D= 0.0000000 O_OD= 0.9940484 O_TOT= 37.5053878 <-- SPRD + Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 14 + WF centre and spread 1 ( -1.499997, 5.000001, 5.000000 ) 3.75054048 + WF centre and spread 2 ( 1.500003, -5.000001, -5.000002 ) 3.75053404 + WF centre and spread 3 ( 4.500000, -5.000003, -5.000000 ) 3.75054261 + WF centre and spread 4 ( 7.500001, -5.000003, -5.000001 ) 3.75054111 + WF centre and spread 5 ( 10.500001, -5.000001, -5.000001 ) 3.75053885 + WF centre and spread 6 ( 13.500001, -5.000000, -5.000000 ) 3.75053628 + WF centre and spread 7 (-13.500000, 4.999999, 5.000001 ) 3.75053720 + WF centre and spread 8 (-10.499998, 4.999999, 5.000001 ) 3.75054644 + WF centre and spread 9 ( -7.499997, 5.000000, 5.000001 ) 3.75053465 + WF centre and spread 10 ( -4.499997, 5.000000, 4.999999 ) 3.75053618 + Sum of centres and spreads ( 0.000017, -0.000008, 0.000000 ) 37.50538785 + + 14 0.000E+00 37.5053878451 0.08 <-- CONV + O_D= 0.0000000 O_OD= 0.9940484 O_TOT= 37.5053878 <-- SPRD + Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 15 + WF centre and spread 1 ( -1.499997, 5.000001, 5.000000 ) 3.75054048 + WF centre and spread 2 ( 1.500003, -5.000001, -5.000002 ) 3.75053404 + WF centre and spread 3 ( 4.500000, -5.000003, -5.000000 ) 3.75054261 + WF centre and spread 4 ( 7.500001, -5.000003, -5.000001 ) 3.75054111 + WF centre and spread 5 ( 10.500001, -5.000001, -5.000001 ) 3.75053885 + WF centre and spread 6 ( 13.500001, -5.000000, -5.000000 ) 3.75053628 + WF centre and spread 7 (-13.500000, 4.999999, 5.000001 ) 3.75053720 + WF centre and spread 8 (-10.499998, 4.999999, 5.000001 ) 3.75054644 + WF centre and spread 9 ( -7.499997, 5.000000, 5.000001 ) 3.75053465 + WF centre and spread 10 ( -4.499997, 5.000000, 4.999999 ) 3.75053618 + Sum of centres and spreads ( 0.000017, -0.000008, 0.000000 ) 37.50538785 + + 15 0.000E+00 37.5053878451 0.08 <-- CONV + O_D= 0.0000000 O_OD= 0.9940484 O_TOT= 37.5053878 <-- SPRD + Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 16 + WF centre and spread 1 ( -1.499997, 5.000001, 5.000000 ) 3.75054048 + WF centre and spread 2 ( 1.500003, -5.000001, -5.000002 ) 3.75053404 + WF centre and spread 3 ( 4.500000, -5.000003, -5.000000 ) 3.75054261 + WF centre and spread 4 ( 7.500001, -5.000003, -5.000001 ) 3.75054111 + WF centre and spread 5 ( 10.500001, -5.000001, -5.000001 ) 3.75053885 + WF centre and spread 6 ( 13.500001, -5.000000, -5.000000 ) 3.75053628 + WF centre and spread 7 (-13.500000, 4.999999, 5.000001 ) 3.75053720 + WF centre and spread 8 (-10.499998, 4.999999, 5.000001 ) 3.75054644 + WF centre and spread 9 ( -7.499997, 5.000000, 5.000001 ) 3.75053465 + WF centre and spread 10 ( -4.499997, 5.000000, 4.999999 ) 3.75053618 + Sum of centres and spreads ( 0.000017, -0.000008, 0.000000 ) 37.50538785 + + 16 0.000E+00 37.5053878451 0.09 <-- CONV + O_D= 0.0000000 O_OD= 0.9940484 O_TOT= 37.5053878 <-- SPRD + Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 17 + WF centre and spread 1 ( -1.499997, 5.000001, 5.000000 ) 3.75054048 + WF centre and spread 2 ( 1.500003, -5.000001, -5.000002 ) 3.75053404 + WF centre and spread 3 ( 4.500000, -5.000003, -5.000000 ) 3.75054261 + WF centre and spread 4 ( 7.500001, -5.000003, -5.000001 ) 3.75054111 + WF centre and spread 5 ( 10.500001, -5.000001, -5.000001 ) 3.75053885 + WF centre and spread 6 ( 13.500001, -5.000000, -5.000000 ) 3.75053628 + WF centre and spread 7 (-13.500000, 4.999999, 5.000001 ) 3.75053720 + WF centre and spread 8 (-10.499998, 4.999999, 5.000001 ) 3.75054644 + WF centre and spread 9 ( -7.499997, 5.000000, 5.000001 ) 3.75053465 + WF centre and spread 10 ( -4.499997, 5.000000, 4.999999 ) 3.75053618 + Sum of centres and spreads ( 0.000017, -0.000008, 0.000000 ) 37.50538785 + + 17 0.000E+00 37.5053878451 0.09 <-- CONV + O_D= 0.0000000 O_OD= 0.9940484 O_TOT= 37.5053878 <-- SPRD + Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + Cycle: 18 + WF centre and spread 1 ( -1.499997, 5.000001, 5.000000 ) 3.75054048 + WF centre and spread 2 ( 1.500003, -5.000001, -5.000002 ) 3.75053404 + WF centre and spread 3 ( 4.500000, -5.000003, -5.000000 ) 3.75054261 + WF centre and spread 4 ( 7.500001, -5.000003, -5.000001 ) 3.75054111 + WF centre and spread 5 ( 10.500001, -5.000001, -5.000001 ) 3.75053885 + WF centre and spread 6 ( 13.500001, -5.000000, -5.000000 ) 3.75053628 + WF centre and spread 7 (-13.500000, 4.999999, 5.000001 ) 3.75053720 + WF centre and spread 8 (-10.499998, 4.999999, 5.000001 ) 3.75054644 + WF centre and spread 9 ( -7.499997, 5.000000, 5.000001 ) 3.75053465 + WF centre and spread 10 ( -4.499997, 5.000000, 4.999999 ) 3.75053618 + Sum of centres and spreads ( 0.000017, -0.000008, 0.000000 ) 37.50538785 + + 18 0.000E+00 37.5053878451 0.09 <-- CONV + O_D= 0.0000000 O_OD= 0.9940484 O_TOT= 37.5053878 <-- SPRD + Delta: O_D= 0.0000000E+00 O_OD= 0.0000000E+00 O_TOT= 0.0000000E+00 <-- DLTA + ------------------------------------------------------------------------------ + + <<< Delta < 1.000E-14 over 10 iterations >>> + <<< Wannierisation convergence criteria satisfied >>> + + Final State + WF centre and spread 1 ( -1.499997, 5.000001, 5.000000 ) 3.75054048 + WF centre and spread 2 ( 1.500003, -5.000001, -5.000002 ) 3.75053404 + WF centre and spread 3 ( 4.500000, -5.000003, -5.000000 ) 3.75054261 + WF centre and spread 4 ( 7.500001, -5.000003, -5.000001 ) 3.75054111 + WF centre and spread 5 ( 10.500001, -5.000001, -5.000001 ) 3.75053885 + WF centre and spread 6 ( 13.500001, -5.000000, -5.000000 ) 3.75053628 + WF centre and spread 7 (-13.500000, 4.999999, 5.000001 ) 3.75053720 + WF centre and spread 8 (-10.499998, 4.999999, 5.000001 ) 3.75054644 + WF centre and spread 9 ( -7.499997, 5.000000, 5.000001 ) 3.75053465 + WF centre and spread 10 ( -4.499997, 5.000000, 4.999999 ) 3.75053618 + Sum of centres and spreads ( 0.000017, -0.000008, 0.000000 ) 37.50538785 + + Spreads (Ang^2) Omega I = 36.511339464 + ================ Omega D = 0.000000000 + Omega OD = 0.994048381 + Final Spread (Ang^2) Omega Total = 37.505387845 + ------------------------------------------------------------------------------ + + Omega Invariant: 1-s^2 = 36.511339464 (Ang^2) + -2log s = 48.254488415 (Ang^2) + acos^2 = 43.674493629 (Ang^2) + Time for wannierise 0.006 (sec) + + Writing checkpoint file Na_chain.chk... done + + Time for plotting 0.000 (sec) + Total Execution Time 0.087 (sec) + + *===========================================================================* + | TIMING INFORMATION | + *===========================================================================* + | Tag Ncalls Time (s)| + |---------------------------------------------------------------------------| + |kmesh: get : 1 0.017| + |overlap: allocate : 1 0.000| + |overlap: read : 1 0.009| + |dis: main : 1 0.046| + |wann: main_gamma : 1 0.006| + |plot: main : 1 0.000| + *---------------------------------------------------------------------------* + + All done: wannier90 exiting diff --git a/test-suite/tests/testw90_na_chain_gamma/fort.77 b/test-suite/tests/testw90_na_chain_gamma/fort.77 new file mode 100644 index 000000000..eeae1cc20 --- /dev/null +++ b/test-suite/tests/testw90_na_chain_gamma/fort.77 @@ -0,0 +1 @@ + 21 30 From 2854ce150bece72ffb690f70224736e83c36fed1 Mon Sep 17 00:00:00 2001 From: Jonathan Yates Date: Fri, 21 Dec 2018 12:47:12 +0000 Subject: [PATCH 3/3] remove a debug file and line --- src/disentangle.F90 | 1 - test-suite/tests/testw90_na_chain_gamma/fort.77 | 1 - 2 files changed, 2 deletions(-) delete mode 100644 test-suite/tests/testw90_na_chain_gamma/fort.77 diff --git a/src/disentangle.F90 b/src/disentangle.F90 index dc48f6b08..3b85147bd 100644 --- a/src/disentangle.F90 +++ b/src/disentangle.F90 @@ -533,7 +533,6 @@ subroutine internal_find_u_gamma() u_opt_r(:, :) = real(u_matrix_opt(1:ndimwin(1), 1:num_wann, 1), dp) - write (77, *) size(a_matrix_r, 1), size(a_matrix, 1) a_matrix_r(:, :) = real(a_matrix(1:ndimwin(1), 1:num_wann, 1), kind=dp) call dgemm('T', 'N', num_wann, num_wann, ndimwin(1), 1.0_dp, & diff --git a/test-suite/tests/testw90_na_chain_gamma/fort.77 b/test-suite/tests/testw90_na_chain_gamma/fort.77 deleted file mode 100644 index eeae1cc20..000000000 --- a/test-suite/tests/testw90_na_chain_gamma/fort.77 +++ /dev/null @@ -1 +0,0 @@ - 21 30